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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
51 stars 26 forks source link

--grad file.out creates dftd3.txt instead of file.out #84

Closed foxtran closed 3 weeks ago

foxtran commented 3 weeks ago

For CO.xyz, initial files in directory are:

CO.xyz  o-dftd3  s-dftd3

CO.xyz:

2
TEST
C 0. 0. 0.
O 0. 0. 1.128

Run s-dftd3:

$ ./s-dftd3 CO.xyz --bj tpss --grad gfsgd
-----------------------------------
 s i m p l e   D F T - D 3  v1.1.1
-----------------------------------

Rational (Becke-Johnson) damping: tpss-D3(BJ)
---------------------
  s6         1.0000
  s8         1.9435
  s9         0.0000
  a1         0.4535
  a2         4.4752
 alp        14.0000
--------------------

Dispersion energy:      -5.0572046437109E-04 Eh

Gradient norm:           1.1354604819974E-06 Eh/a0
--------------------------------------------------
     #    Z           dE/dx      dE/dy      dE/dz
--------------------------------------------------
     1    6 C     0.000E+00  0.000E+00 -8.029E-07
     2    8 O     0.000E+00  0.000E+00  8.029E-07
--------------------------------------------------

Virial:
--------------------------------------------------
      component           x          y          z
--------------------------------------------------
          x       0.000E+00  0.000E+00  0.000E+00
          y       0.000E+00  0.000E+00  0.000E+00
          z       0.000E+00  0.000E+00  1.711E-06
--------------------------------------------------

[Info] Dispersion energy written to .EDISP
[Info] Dispersion results written to 'dftd3.txt'

Files after run:

CO.xyz  dftd3.txt  o-dftd3  s-dftd3

expected:

CO.xyz  gfsgd  o-dftd3  s-dftd3